5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde

C20H21N3O6 — CID 13236301

IUPAC5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(C=O)c3)CC2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-28-18-6-3-14(12-19(18)29-2)20(25)22-9-7-21(8-10-22)16-4-5-17(23(26)27)15(11-16)13-24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyDIWRKYVGQWXMSU-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.39
Rot. Bonds6

About 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde

5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde (PubChem CID 13236301) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
PubChem CID13236301
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(C=O)c3)CC2)cc1OC
InChIInChI=1S/C20H21N3O6/c1-28-18-6-3-14(12-19(18)29-2)20(25)22-9-7-21(8-10-22)16-4-5-17(23(26)27)15(11-16)13-24/h3-6,11-13H,7-10H2,1-2H3
InChIKeyDIWRKYVGQWXMSU-UHFFFAOYSA-N
XLogP2.39
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide
CID 14423812
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
[3-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 8922176
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 31662357
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
CID 139774630
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde?
The IUPAC name of 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde (CID 13236301) is 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde.
What is the SMILES notation for 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde?
The canonical SMILES for 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(C=O)c3)CC2)cc1OC.
What is the InChIKey of 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde?
The InChIKey is DIWRKYVGQWXMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-18-6-3-14(12-19(18)29-2)20(25)22-9-7-21(8-10-22)16-4-5-17(23(26)27)15(11-16)13-24/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde?
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde has a molecular weight of 399.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde is sourced from PubChem (CID 13236301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).